2
0
2009
men
zha
0
journal
Original
Meng, Q.-F.[Qing-Fen]
Zhang, J.-N.[Jing-Nan]
Tan, Z.-C.[Zhi-Cheng]
Dong, Y.-P.[Ya-Ping]
Li, W.[Wu]
Shi, Q.[Quan]
J. Chem. Eng. Data
2009
2020-09-29
Heat Capacities and Thermodynamic Properties of (3,4-Dimethoxyphenyl) Acetonitrile (C10H11NO2)
The heat capacities of (3,4-dimethoxyphenyl) acetonitrile were measured by a small sample precision automated adiabatic calorimeter over the temperature range from (78 to 399) K. A melting phase transition was observed in the experimental range. The melting temperature, the molar enthalpy, and entropy of the phase transition were determined to be (336.818 ( 0.005) K, (24.72 ( 0.14) kJ * mol-1, and (73.40 ( 0.40) J *K-1 * mol-1. The mole fraction purity of the sample used in the adiabatic calorimetric study was determined to be 0.99602 according to the van t Hoff equation. The thermodynamic functions, (HT - H298.15 K) and (ST - S298.15 K), were calculated. The standard molar energy and enthalpy of combustion have been determined, AcUm 0 (C10H11NO2,s) ) -(5297.97 ( 2.45) kJ * mol-1 and AcHm 0 (C10H11NO2, s) ) -(5301.07 ( 2.45) kJ * mol-1, by means of a precision oxygen-bomb combustion calorimeter at T ) 298.15 K. The standard molar enthalpy of formation has been derived, AfHm 0 (C10H11NO2, s) ) -(206.10 ( 3.97) kJ * mol-1.
10.1021/je800203s
2
54
232-235
1
InChI=1S/CO2/c2-1-3
CURLTUGMZLYLDI-UHFFFAOYSA-N
carbon dioxide
CO2
2
InChI=1S/N2/c1-2
IJGRMHOSHXDMSA-UHFFFAOYSA-N
nitrogen
N2
3
InChI=1S/H2O/h1H2
XLYOFNOQVPJJNP-UHFFFAOYSA-N
water
H2O
4
InChI=1S/O2/c1-2
MYMOFIZGZYHOMD-UHFFFAOYSA-N
oxygen
O2
5
InChI=1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3
ASLSUMISAQDOOB-UHFFFAOYSA-N
(3,4-dimethoxyphenyl)acetonitrile
homoveratronitrile
C10H11NO2
1
Commercial source
1
99
2
Stated by supplier
2
None used
3
99.602
5
Fraction melting in an adiabatic calorimeter
1
5
1
Principal objective of the work
JAB
TRC
2/24/2009
1
Molar enthalpy of transition or fusion, kJ/mol
ADIACA:UFactor:4
Crystal
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Crystal
Liquid
Air at 1 atmosphere
1
24.72
4
1
0.29
2
5
1
Principal objective of the work
JAB
TRC
2/24/2009
1
Triple point temperature, K
ADIACA:UFactor:4
Crystal
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Crystal
Liquid
Gas
1
337.082
6
1
0.155
3
5
1
Principal objective of the work
JAB
TRC
2/24/2009
1
Molar heat capacity at constant pressure, J/K/mol
SMALLAD:UFactor:4
Crystal
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Crystal
1
Pressure, kPa
Crystal
101.325
6
1
Temperature, K
Crystal
1
78.316
5
1
80.52
4
1
1.56
1
81.065
5
1
82.37
4
1
1.59
1
84.382
5
1
84.71
4
1
1.62
1
87.299
5
1
87.42
4
1
1.66
1
90.167
5
1
89.84
4
1
1.73
1
93.05
5
1
91.31
4
1
1.75
1
95.923
5
1
93.07
4
1
1.77
1
98.777
5
1
94.96
4
1
1.8
1
102.801
6
1
97.78
4
1
1.83
1
106.788
6
1
101.8
4
1
1.9
1
109.625
6
1
103.7
4
1
1.9
1
112.503
6
1
106.5
4
1
1.9
1
115.382
6
1
108.6
4
1
2
1
118.251
6
1
111
4
1
2
1
121.124
6
1
113.3
4
1
2
1
123.994
6
1
115.6
4
1
2.1
1
126.872
6
1
118
4
1
2.1
1
129.708
6
1
120.3
4
1
2.1
1
132.551
6
1
122.1
4
1
2.1
1
135.4
6
1
124.9
4
1
2.2
1
138.257
6
1
127.8
4
1
2.2
1
141.121
6
1
129.7
4
1
2.2
1
143.944
6
1
131.8
4
1
2.3
1
146.778
6
1
134.2
4
1
2.3
1
149.623
6
1
136.7
4
1
2.3
1
153.269
6
1
139.5
4
1
2.3
1
156.884
6
1
142.9
4
1
2.4
1
159.692
6
1
144.6
4
1
2.4
1
162.545
6
1
146.5
4
1
2.4
1
165.365
6
1
148.6
4
1
2.5
1
168.161
6
1
151.4
4
1
2.5
1
170.931
6
1
153.9
4
1
2.5
1
173.775
6
1
156.3
4
1
2.6
1
176.627
6
1
157.8
4
1
2.6
1
179.459
6
1
159.5
4
1
2.6
1
182.268
6
1
162.3
4
1
2.6
1
185.06
6
1
164.3
4
1
2.7
1
187.827
6
1
167.4
4
1
2.7
1
190.652
6
1
168.8
4
1
2.7
1
196.372
6
1
174.3
4
1
2.8
1
199.232
6
1
175.5
4
1
2.8
1
202.706
6
1
177.3
4
1
2.8
1
206.121
6
1
180.1
4
1
2.9
1
208.906
6
1
182.6
4
1
2.9
1
211.792
6
1
184.7
4
1
2.9
1
214.669
6
1
185.5
4
1
2.9
1
217.535
6
1
187.8
4
1
2.9
1
220.393
6
1
189.8
4
1
3
1
223.237
6
1
192.6
4
1
3
1
226.072
6
1
194.1
4
1
3
1
228.974
6
1
196
4
1
3
1
231.922
6
1
198.1
4
1
3.1
1
234.864
6
1
200.2
4
1
3.1
1
237.825
6
1
201.4
4
1
3.1
1
240.775
6
1
203
4
1
3.1
1
244.26
6
1
204.7
4
1
3.2
1
247.725
6
1
206
4
1
3.2
1
250.62
6
1
206.7
4
1
3.2
1
253.504
6
1
208.8
4
1
3.2
1
256.375
6
1
210.7
4
1
3.2
1
259.238
6
1
213.1
4
1
3.3
1
262.095
6
1
214.8
4
1
3.3
1
264.938
6
1
216.4
4
1
3.3
1
267.886
6
1
218.3
4
1
3.3
1
270.928
6
1
221.1
4
1
3.4
1
273.96
6
1
223.6
4
1
3.4
1
276.98
6
1
226.3
4
1
3.4
1
279.994
6
1
228.9
4
1
3.5
1
282.996
6
1
231.4
4
1
3.5
1
285.983
6
1
234.1
4
1
3.5
1
288.954
6
1
236.8
4
1
3.6
1
291.892
6
1
239.8
4
1
3.6
1
294.782
6
1
242.2
4
1
3.6
1
297.684
6
1
245.2
4
1
3.7
1
300.708
6
1
247.1
4
1
3.7
1
303.675
6
1
250.1
4
1
3.7
1
306.624
6
1
252.2
4
1
3.7
1
309.559
6
1
254.2
4
1
3.8
1
312.48
6
1
256
4
1
3.8
1
315.486
6
1
259.8
4
1
3.8
1
318.586
6
1
261.9
4
1
3.9
1
321.662
6
1
267
4
1
3.9
1
324.716
6
1
275
4
1
4
1
327.73
6
1
284.8
4
1
4.2
1
330.673
6
1
313
4
1
4.5
4
5
1
Principal objective of the work
JAB
TRC
2/24/2009
1
Molar heat capacity at constant pressure, J/K/mol
SMALLAD:UFactor:4
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
1
Pressure, kPa
Liquid
101.325
6
1
Temperature, K
Liquid
1
342.04
6
1
352
4
1
5
1
345.022
6
1
352.7
4
1
5
1
348.083
6
1
354.6
4
1
5
1
351.142
6
1
356.8
4
1
5.1
1
354.195
6
1
358.7
4
1
5.1
1
357.244
6
1
360.1
4
1
5.1
1
360.284
6
1
361.3
4
1
5.1
1
363.322
6
1
362.6
4
1
5.2
1
366.351
6
1
364.4
4
1
5.2
1
369.378
6
1
366.3
4
1
5.2
1
372.4
6
1
367.9
4
1
5.2
1
375.418
6
1
368.7
4
1
5.2
1
378.429
6
1
370.1
4
1
5.2
1
381.437
6
1
371.6
4
1
5.3
1
384.44
6
1
373
4
1
5.3
1
387.437
6
1
374.5
4
1
5.3
1
390.427
6
1
376.1
4
1
5.3
1
393.41
6
1
377.4
4
1
5.3
1
396.394
6
1
379.4
4
1
5.4
1
399.376
6
1
380.9
4
1
5.4
5
5
1
Principal objective of the work
JAB
TRC
2/24/2009
1
Molar heat capacity at constant pressure, J/K/mol
SMALLAD:UFactor:4
Crystal
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Crystal
1
Pressure, kPa
Crystal
101.325
6
1
Temperature, K
Crystal
1
80
1
1
82.15
4
1
1.58
1
85
2
1
85.39
4
1
1.63
1
90
1
1
88.81
4
1
1.72
1
95
2
1
92.41
4
1
1.77
1
100
1
1
96.15
4
1
1.81
1
105
3
1
100
4
1
1.9
1
110
2
1
104
4
1
1.9
1
115
3
1
108
4
1
2
1
120
2
1
112.1
4
1
2
1
125
3
1
116.3
4
1
2.1
1
130
2
1
120.4
4
1
2.1
1
135
3
1
124.6
4
1
2.2
1
140
2
1
128.8
4
1
2.2
1
145
3
1
133
4
1
2.3
1
150
2
1
137.1
4
1
2.3
1
155
3
1
141.2
4
1
2.4
1
160
2
1
145.3
4
1
2.4
1
165
3
1
149.3
4
1
2.5
1
170
2
1
153.3
4
1
2.5
1
175
3
1
157.2
4
1
2.6
1
180
2
1
161
4
1
2.6
1
185
3
1
164.7
4
1
2.7
1
190
2
1
168.4
4
1
2.7
1
195
3
1
172
4
1
2.8
1
200
1
1
175.6
4
1
2.8
1
205
3
1
179
4
1
2.8
1
210
2
1
182.5
4
1
2.9
1
215
3
1
185.8
4
1
2.9
1
220
2
1
189.1
4
1
3
1
225
3
1
192.4
4
1
3
1
230
2
1
195.6
4
1
3
1
235
3
1
198.8
4
1
3.1
1
240
2
1
202
4
1
3.1
1
245
3
1
205.2
4
1
3.2
1
250
2
1
208.4
4
1
3.2
1
255
3
1
211.6
4
1
3.2
1
260
2
1
214.9
4
1
3.3
1
265
3
1
218.2
4
1
3.3
1
270
2
1
221.6
4
1
3.4
1
275
3
1
225.2
4
1
3.4
1
280
2
1
228.8
4
1
3.5
1
285
3
1
232.6
4
1
3.5
1
290
2
1
236.6
4
1
3.6
1
295
3
1
240.8
4
1
3.6
1
298.15
5
1
243.5
4
1
3.6
1
300
1
1
245.2
4
1
3.7
1
305
3
1
249.8
4
1
3.7
1
310
2
1
254.8
4
1
3.8
1
315
3
1
260
4
1
3.8
1
320
2
1
265.6
4
1
3.9
6
5
1
Principal objective of the work
JAB
TRC
2/24/2009
1
Molar heat capacity at constant pressure, J/K/mol
SMALLAD:UFactor:4
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
1
Pressure, kPa
Liquid
101.325
6
1
Temperature, K
Liquid
1
340
2
1
350.5
4
1
5
1
345
3
1
353.2
4
1
5
1
350
2
1
356
4
1
5.1
1
355
3
1
358.7
4
1
5.1
1
360
2
1
361.4
4
1
5.1
1
365
3
1
363.9
4
1
5.2
1
370
2
1
366.3
4
1
5.2
1
375
3
1
368.7
4
1
5.2
1
380
2
1
371
4
1
5.3
1
385
3
1
373.3
4
1
5.3
1
390
2
1
375.7
4
1
5.3
1
395
3
1
378.4
4
1
5.4
1
400
1
1
381.5
4
1
5.4
1
5
1
-1
Crystal
1
10
Ideal gas
2
.5
Ideal gas
3
5.5
Liquid
4
-11.75
Ideal gas
Principal objective of the work
JAB
TRC
2/24/2009
Combustion with oxygen
1
Molar internal energy of reaction at constant volume, kJ/mol
Static bomb calorimetry
298.15
5
101.3
4
1
Data file compiler
Propagation of evaluated standard uncertainties
95
1
-5297.97
6
1
10.6